ACCESSION: MSBNK-AAFC-AC000891
RECORD_TITLE: Fusaric acid; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Fusarium verticilloides

CH$NAME: Fusaric acid
CH$NAME: Fusarinic acid, 2.5-Butylpicolinic acid, Piconlinic acid
CH$NAME: 5-Butylpyridine-2-carboxylic acid
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₀H₁₃NO₂
CH$EXACT_MASS: 179.09463
CH$SMILES: CCCCC1=CN=C(C=C1)C(=O)O
CH$IUPAC: InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
CH$LINK: INCHIKEY DGMPVYSXXIOGJY-UHFFFAOYSA-N
CH$LINK: CAS 536-69-6
CH$LINK: PUBCHEM CID:3442
CH$LINK: CHEMSPIDER 3324
CH$LINK: KNAPSACK C00002040
CH$LINK: COMPTOX DTXSID5023085

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 2.53
AC$CHROMATOGRAPHY: NAPS_RTI 610
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 152.1076
MS$FOCUSED_ION: PRECURSOR_M/Z 180.1014
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0udi-0900000000-b20d29fedcff1fe148a2
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  92.0502 C6H6N1+ 7.82
  152.1076 C9H14N1O1+ 3.96
  180.103 C10H14N1O2+ 6.06
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  92.0495 40085.8671875 36
  152.107 1055089.5 999
  180.1019 155892.328125 146
//